ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate

C13H24O6 — CID 141218819

IUPACethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate
SMILESCCOC(=O)CC1(O)CCCCC(O)C(O)CC1O
InChIInChI=1S/C13H24O6/c1-2-19-12(17)8-13(18)6-4-3-5-9(14)10(15)7-11(13)16/h9-11,14-16,18H,2-8H2,1H3
InChIKeyHPFNSHYNNZENAZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP-0.28
Rot. Bonds3

About ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate

ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate (PubChem CID 141218819) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate
PubChem CID141218819
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nameethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate
SMILESCCOC(=O)CC1(O)CCCCC(O)C(O)CC1O
InChIInChI=1S/C13H24O6/c1-2-19-12(17)8-13(18)6-4-3-5-9(14)10(15)7-11(13)16/h9-11,14-16,18H,2-8H2,1H3
InChIKeyHPFNSHYNNZENAZ-UHFFFAOYSA-N
XLogP-0.28
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate
CID 11600811
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
CID 139266075
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 14958327
ethyl 2-(1,2-dihydroxy-4,4-dimethoxycyclopentyl)acetate
CID 10658175
ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
CID 14445035
ethyl 2-[1-(diethylamino)-2-ethylcyclohexyl]acetate
CID 64541600
ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)acetate
CID 114502124
ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
CID 95170239
ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
ethyl 2-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]acetate
CID 104922331
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate?
The IUPAC name of ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate (CID 141218819) is ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate.
What is the SMILES notation for ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate?
The canonical SMILES for ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate is CCOC(=O)CC1(O)CCCCC(O)C(O)CC1O.
What is the InChIKey of ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate?
The InChIKey is HPFNSHYNNZENAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-2-19-12(17)8-13(18)6-4-3-5-9(14)10(15)7-11(13)16/h9-11,14-16,18H,2-8H2,1H3.
What are the key properties of ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate?
ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate has a molecular weight of 276.33 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate is sourced from PubChem (CID 141218819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).